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ChemSpider 2D Image | 6-{[(4-Fluoro-1-naphthyl)methyl]sulfanyl}-7H-purine | C16H11FN4S

6-{[(4-Fluoro-1-naphthyl)methyl]sulfanyl}-7H-purine

  • Molecular FormulaC16H11FN4S
  • Average mass310.349 Da
  • Monoisotopic mass310.068848 Da
  • ChemSpider ID584054

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6-{[(4-Fluor-1-naphthyl)methyl]sulfanyl}-7H-purin [German] [ACD/IUPAC Name]
6-{[(4-Fluoro-1-naphthyl)methyl]sulfanyl}-7H-purine [ACD/IUPAC Name]
6-{[(4-Fluoro-1-naphtyl)méthyl]sulfanyl}-7H-purine [French] [ACD/IUPAC Name]
7H-Purine, 6-[[(4-fluoro-1-naphthalenyl)methyl]thio]- [ACD/Index Name]
6-(4-Fluoro-naphthalen-1-ylmethylsulfanyl)-9H-purine
6-[(4-fluoronaphthyl)methylthio]purine
6-{[(4-fluoro-1-naphthyl)methyl]thio}-9H-purine
6-{[(4-FLUORONAPHTHALEN-1-YL)METHYL]SULFANYL}-9H-PURINE

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04835791 [DBID]
ZINC00031876 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 614.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 325.6±30.1 °C
Index of Refraction: 1.758
Molar Refractivity: 86.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 124.92
ACD/KOC (pH 5.5): 1102.29
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 119.83
ACD/KOC (pH 7.4): 1057.36
Polar Surface Area: 80 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 82.1±5.0 dyne/cm
Molar Volume: 211.0±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-011  (Modified Grain method)
    Subcooled liquid VP: 2.37E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.207
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.222 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.737E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -10.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2102
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1064  (months      )
   Biowin4 (Primary Survey Model) :   3.4134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1837
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0653
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.16E-007 Pa (2.37E-009 mm Hg)
  Log Koa (Koawin est  ): 13.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49 
       Octanol/air (Koa) model:  6.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.2852 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.819E+004
      Log Koc:  4.450 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.858 (BCF = 72.06)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.983E+008  hours   (2.076E+007 days)
    Half-Life from Model Lake : 5.436E+009  hours   (2.265E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00498         1.24         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.564           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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